* Modifications for building armci-mpi on the Wahab's install location.

wahab/builds/nwchem/build-armci-mpi.sh

@@ -1,12 +1,10 @@
 #!/bin/bash
 
-source /etc/container_runtime/buildtime
+# Root directory for the entire newchem-specific software stack:
+NW_ROOTDIR=/shared/apps/manual/nwchem/7.0.0/gcc7.3-openmpi3.1.4
 
-load_conda
-export CC=x86_64-conda_cos6-linux-gnu-gcc
-export CXX=x86_64-conda_cos6-linux-gnu-g++
-export FC=x86_64-conda_cos6-linux-gnu-gfortran
-load_mpich
+#source /etc/container_runtime/buildtime
+module load openmpi/3.1.4
 
 export CC=mpicc
 export CXX=mpicxx
@@ -16,13 +14,12 @@ export MPICC=mpicc
 export MPICXX=mpicxx
 export MPIFC=mpifort
 
-ARMCI_MPI_ROOT=/opt/armci-mpi
+ARMCI_MPI_ROOT=$NW_ROOTDIR/armci-mpi
 
 echo PATH=$PATH
 
 [ -d $ARMCI_MPI_ROOT ] || git clone https://github.com/pmodels/armci-mpi $ARMCI_MPI_ROOT
 
-
 cd $ARMCI_MPI_ROOT
 autoreconf -i